Related papers: Coupled interactions at the ionic graphene/water i…
We present a novel potential model for calculating the interaction between a molecule and a single graphene sheet. The dispersion/repulsion, induction, dipole-quadrupole, quadrupole-quadrupole interactions between a fluid molecule and a…
The energy of ionic thermal motion presents universally, which is as high as 4 kJ\bullet kg-1\bullet K-1 in aqueous solution, where thermal velocity of ions is in the order of hundreds of meters per second at room temperature1,2. Moreover,…
We perform first-principles calculations of electron transport across a nickel-graphene interface. Four different geometries are considered, where the contact area, graphene and nickel surface orientations and the passivation of the…
We propose a hydrodynamic model describing steady-state and dynamic electron and hole transport properties of graphene structures which accounts for the features of the electron and hole spectra. It is intended for electron-hole plasma in…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
We consider wave propagation in a coupled fluid-solid region, separated by a static but possibly curved interface. The wave propagation is modeled by the acoustic wave equation in terms of a velocity potential in the fluid, and the elastic…
In nearly compensated graphene, disorder-assisted electron-phonon scattering or "supercollisions" are responsible for both quasiparticle recombination and energy relaxation. Within the hydrodynamic approach, these processes contribute weak…
We present a coarse-grained model for ionic surfactants in explicit aqueous solutions, and study by computer simulation both the impact of water content on the morphology of the system, and the consequent effect of the formed interfaces on…
The dielectric response of nano-confined fluids is crucial across technologies and biological systems, yet its calculation and interpretation from molecular simulations are often muddled by unclear boundary conditions. We re-derive the…
Experimental investigation of hydrodynamics in electron fluids is a highly topical research area that emerged during the last few years. A recent measurement of the optical conductivity in graphene [P. Gallagher et.al, Science 364, 158…
The formation of image-potential states at the interface between a graphene layer and a metal surface is studied by means of model calculations. An analytical one-dimensional model-potential for the combined system is constructed and used…
Here we present an angle-resolved photoelectron spectroscopy (ARPES), x-ray absorption spec-troscopy (XAS), and density-functional theory (DFT) investigations of water and ammonia ad-sorption on graphene/Ni(111). Our results on…
Understanding the physical and chemical properties of aqueous interfaces is important in diverse fields of science, ranging from biology and chemistry to materials science. In spite of crucial progress in surface sensitive spectroscopic…
An understanding of the hydrophobicity of complex heterogeneous molecular assemblies is crucial to characterize and predict interactions between biomolecules. As such, uncovering the subtleties of assembly processes hinges on an accurate…
Anions generally associate more favorably with the air-water interface than cations. In addition to solute size and polarizability, the intrinsic structure of the unperturbed interface has been discussed as an important contributor to this…
In this paper we dwell over the study of the boundary layer problem in a hydrodynamical description of the electrons in gated graphene. It has been verified experimentally that this fluid can display non-Poiseuille like flow as reproduced…
Graphene supported on a substrate in contact with water underpins a wide range of processes and technologies, yet its wettability remains controversial. Understanding how substrate charges and graphene's properties influence water…
Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…
The wettability of monolayer and multilayer graphene remains a topic of longstanding debate. Here, we combined first-principles molecular dynamics simulations accelerated with the atomic cluster expansion machine learning interatomic…
Can we avoid molecular dynamics simulations to estimate the electrostatic interaction between charged objects separated by a nanometric distance in water? To answer this question, we develop a continuous model for the dielectric properties…